N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 597401
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CSc1ccncc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CSc1ccncc1
• InChI: InChI=1S/C12H15N5OS/c1-8(12-15-9(2)16-17-12)14-11(18)7-19-10-3-5-13-6-4-10/h3-6,8H,7H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: QXDMJHLTIVSJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.026813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51058024
• LogD (pH = 7.4): 0.6024235
• Log P: 0.61377585
• 摩尔折射率: 75.5305 cm^3
• 极化性: 28.357216 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.22
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5